2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine

C59H43N3O2Si2 — CID 155622054

IUPAC2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine
SMILESCc1cccc(C)c1-c1nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C59H43N3O2Si2/c1-40-22-19-23-41(2)54(40)59-61-57(46-32-20-38-52-55(46)63-48-34-15-17-36-50(48)65(52,42-24-7-3-8-25-42)43-26-9-4-10-27-43)60-58(62-59)47-33-21-39-53-56(47)64-49-35-16-18-37-51(49)66(53,44-28-11-5-12-29-44)45-30-13-6-14-31-45/h3-39H,1-2H3
InChIKeyPPQCQTKXFXFDCP-UHFFFAOYSA-N
MW882.18 g/mol
LogP8.46
Rot. Bonds7

About 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine

2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine (PubChem CID 155622054) has the molecular formula C59H43N3O2Si2 and a molecular weight of 882.18 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine
PubChem CID155622054
Molecular FormulaC59H43N3O2Si2
Molecular Weight882.18 g/mol
Exact Mass881.29
IUPAC Name2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine
SMILESCc1cccc(C)c1-c1nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C59H43N3O2Si2/c1-40-22-19-23-41(2)54(40)59-61-57(46-32-20-38-52-55(46)63-48-34-15-17-36-50(48)65(52,42-24-7-3-8-25-42)43-26-9-4-10-27-43)60-58(62-59)47-33-21-39-53-56(47)64-49-35-16-18-37-51(49)66(53,44-28-11-5-12-29-44)45-30-13-6-14-31-45/h3-39H,1-2H3
InChIKeyPPQCQTKXFXFDCP-UHFFFAOYSA-N
XLogP8.46
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.18
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-(2-methylphenyl)pyrimidine);bis(4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-phenylpyrimidine)
CID 165014944
2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazine
CID 155650366
4-(2,6-dimethylphenyl)-2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-(9,9-diphenylxanthen-4-yl)pyridine
CID 155650594
(2Z)-4-[2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-6-phenylpyrimidin-4-yl]penta-2,4-dien-1-imine
CID 155655479
N-[4-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 123565819
4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-phenylpyrimidine;4,6-bis(9,9-diphenylxanthen-4-yl)-2-phenylpyrimidine;[3-[2-(2,6-dimethylphenyl)-6-(3-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]-triphenylsilane;2-(2,4,6-trimethylphenyl)-4,6-bis(3-tritylphenyl)pyrimidine;triphenyl-[3-[2-(2,4,6-trimethylphenyl)-6-(3-triphenylsilylphenyl)pyrimidin-4-yl]phenyl]silane
CID 165102783
5-(2-methylphenyl)-5-phenylbenzo[b][1]benzosilole
CID 58711206
5',5'-diphenyl-N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzoxasiline-10,10'-silanthrene]-4-amine
CID 148942158
2-methyl-6-(5-phenylbenzo[b][1]benzosilol-5-yl)pyridine
CID 140560435
14,14-diphenyl-21-oxa-9-thia-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,9,14,14-tetraphenyl-21-oxa-9,14-disilapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159093605
N-[4-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 140872024
2-phenyl-4,6-bis[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]-1,3,5-triazine
CID 176643494

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine?
The IUPAC name of 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine (CID 155622054) is 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine is Cc1cccc(C)c1-c1nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)nc(-c2cccc3c2Oc2ccccc2[Si]3(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine?
The InChIKey is PPQCQTKXFXFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3O2Si2/c1-40-22-19-23-41(2)54(40)59-61-57(46-32-20-38-52-55(46)63-48-34-15-17-36-50(48)65(52,42-24-7-3-8-25-42)43-26-9-4-10-27-43)60-58(62-59)47-33-21-39-53-56(47)64-49-35-16-18-37-51(49)66(53,44-28-11-5-12-29-44)45-30-13-6-14-31-45/h3-39H,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine?
2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine has a molecular weight of 882.18 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-1,3,5-triazine is sourced from PubChem (CID 155622054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).